5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H22N4O3S — CID 78108342

IUPAC5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ncc(-c4cccc(CN5CCC(O)CC5)c4)n3c2)S1
InChIInChI=1S/C23H22N4O3S/c28-18-6-8-26(9-7-18)13-15-2-1-3-17(10-15)19-12-24-21-5-4-16(14-27(19)21)11-20-22(29)25-23(30)31-20/h1-5,10-12,14,18,28H,6-9,13H2,(H,25,29,30)
InChIKeyDKNHJAYRGKMWOB-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.28
Rot. Bonds4

About 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 78108342) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID78108342
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ncc(-c4cccc(CN5CCC(O)CC5)c4)n3c2)S1
InChIInChI=1S/C23H22N4O3S/c28-18-6-8-26(9-7-18)13-15-2-1-3-17(10-15)19-12-24-21-5-4-16(14-27(19)21)11-20-22(29)25-23(30)31-20/h1-5,10-12,14,18,28H,6-9,13H2,(H,25,29,30)
InChIKeyDKNHJAYRGKMWOB-UHFFFAOYSA-N
XLogP3.28
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 87640864
CID 87640864
(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494284
6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 74319536
(5E)-5-[[7-[3-(morpholin-4-ylmethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118089731
(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 153272203
(5Z)-5-[[3-[4-(4-propylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494021
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide
CID 86591260
1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
CID 173213389
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126243315
5-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2-methyl-3H-isoindol-1-one
CID 170508464
(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168953788
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 78108342) is 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3ncc(-c4cccc(CN5CCC(O)CC5)c4)n3c2)S1.
What is the InChIKey of 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DKNHJAYRGKMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-18-6-8-26(9-7-18)13-15-2-1-3-17(10-15)19-12-24-21-5-4-16(14-27(19)21)11-20-22(29)25-23(30)31-20/h1-5,10-12,14,18,28H,6-9,13H2,(H,25,29,30).
What are the key properties of 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 78108342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).